Ferroelectric, quantum efficiency and photovoltaic properties in perovskite BiFeO 3 thin films: First principle calculations and Monte Carlo study

Monte Carlo simulations and the full-potential linearized augmented plane wave (FP-LAPW) method in the framework of density functional theory (DFT) are applied to investigate the quantum efficiency, ferroelectric, and photovoltaic properties. We have used the generalized Perdew Burke Ernzerhof gradient approximation (PBE-GGA) as well as the Becke-Johnson modified exchange potential (TB-mBJ) to correct the gap's energy. The gap energy results of 2.5 eV obtained using mBJ are reasonable compared to the available experimental data (2.5 eV). The difference energy ∆E between the magnetic configurations EFM and EAFM of Fe was calculated. The BiFeO3 possesses the insulating ground state and G-type antiferromagnetic ordering. The value of the magnetic moment was compared with the values obtained using experience and theory. The quantum efficiency (EQE), the short-circuit current and open circuit voltage are investigated using ab-initio calculations. The polarization, dielectric susceptibility and hysteresis loops are investigated using the Monte Carlo simulations for several thin films of BiFeO3.